HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 6.731 | 6.882 | 11.508 | 88.62 | 89.99 | 88.11 | - | - | Download CIF |
| MACE | P-1 (2) | 6.514 | 6.738 | 11.277 | 87.50 | 88.58 | 86.64 | -368.143 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 6.426 | 6.858 | 11.422 | 89.81 | 89.56 | 86.98 | -42414.283 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 6.669 | 6.839 | 11.373 | 88.50 | 89.88 | 87.99 | -367.082 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.479 | 6.644 | 11.482 | 85.94 | 89.32 | 83.04 | -368.200 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.411 | 6.826 | 11.468 | 89.67 | 89.28 | 85.78 | -42414.272 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.713 | 6.715 | 11.637 | 92.99 | 90.68 | 96.98 | -366.842 eV | 1.93% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.